N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine

C12H11FN4O3 — CID 80869488

IUPACN-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(Oc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O3/c1-2-14-11-10(17(18)19)12(16-7-15-11)20-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyQFOOSKRZZKQZDL-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.75
Rot. Bonds5

About N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine

N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine (PubChem CID 80869488) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
PubChem CID80869488
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC NameN-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(Oc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O3/c1-2-14-11-10(17(18)19)12(16-7-15-11)20-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,14,15,16)
InChIKeyQFOOSKRZZKQZDL-UHFFFAOYSA-N
XLogP2.75
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774
6-(4-bromo-3-fluorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80870491
6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 83135666
N-(4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533372
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22537438
N-[(4-fluorophenyl)methyl]-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22538076
N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22526563
N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 115505212
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine (CID 80869488) is N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine is CCNc1ncnc(Oc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is QFOOSKRZZKQZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-2-14-11-10(17(18)19)12(16-7-15-11)20-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,14,15,16).
What are the key properties of N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine?
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 278.24 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80869488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).